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PUBCHEM-ZINC00075356

 MMsINC code: MMs02631744
Type: Neutral
Formula: C8H9ClO2S
SMILES:   Clc1ccc(S(=O)(=O)CC)cc1
InChI:   InChI=1/C8H9ClO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.677 g/mol  logS: -2.58707  SlogP: 2.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088662  Sterimol/B1: 2.45314  Sterimol/B2: 3.61794  Sterimol/B3: 3.61931
  Sterimol/B4: 3.77438  Sterimol/L: 12.5203 
 
 Surface and Volume Properties
  Accessible surface: 377.732  Positive charged surface: 161.175  Negative charged surface: 216.556  Volume: 174.875
  Hydrophobic surface: 298.008  Hydrophilic surface: 79.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.